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| SMILES: | O(CCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccc(cc1)C)CC |
| InChI: | InChI=1/C23H29N3O4/c1-3-30-15-7-14-24-23(29)21(18-12-10-17(2)11-13-18)26-20(27)16-25-22(28)19-8-5-4-6-9-19/h4-6,8-13,21H,3,7,14-16H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.2328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.502 g/mol | logS: -4.78959 | SlogP: 2.22062 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046636 | Sterimol/B1: 3.05751 | Sterimol/B2: 3.46104 | Sterimol/B3: 4.83993 | |||
| Sterimol/B4: 8.69531 | Sterimol/L: 24.0824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.159 | Positive charged surface: 517.398 | Negative charged surface: 266.762 | Volume: 414.25 | |||
| Hydrophobic surface: 636.4 | Hydrophilic surface: 147.759 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.